The influence of sintering temperature on the thermoelectric and mechanical performance of n-type Mg3Sb2-based materials [0.03%]
烧结温度对n型Mg3Sb2基材料热电和力学性能的影响
Shuai Zhang,Jiaqi Zhang,Yuan Liu et al.
Shuai Zhang et al.
n-Type Mg3Sb2-based materials are promising for thermoelectric applications owing to their cost-effectiveness, environmental friendliness, and facile synthesis. Increasing the sintering temperature is an effective method for improving low-t...
Tunable valley splitting and magnetic anisotropy in two-dimensional buckled honeycomb lattice Mn2X2 (X = F, Cl, Br) [0.03%]
二维弯曲蜂窝晶格Mn₂X₂(X=F,Cl,Br)中的可调谷分裂和磁各向异性
Mingyu Lü,Wendan Song,Yuping Tian et al.
Mingyu Lü et al.
Compared to ferromagnetic materials that realize valley splitting via time-reversal symmetry breaking and spin-orbit coupling, the realization of spontaneous valley splitting in monolayer antiferromagnetic materials remains less explored. H...
In-plane ferroelectricity and enhanced piezoelectricity in ultrathin AlN (101̄0) surfaces [0.03%]
超薄AlN(101̄0)表面的铁电性和增强压电性
Mohammad Noor-A-Alam
Mohammad Noor-A-Alam
Using density functional theory, we investigate the in-plane ferroelectricity and piezoelectricity of the w-AlN (101̄0) surface in ultrathin films composed of 2-5 w-AlN layers. We find that these few-layer structures are stable in both a f...
A theoretical study for the performance evaluation of the two-dimensional carbon Kagome lattice as an anode material for lithium-ion batteries [0.03%]
二维碳卡格烯晶格用作锂离子电池负极材料性能评估的理论研究
Haoxuan Chen,Zhenjie Zhao,Zihao Wang et al.
Haoxuan Chen et al.
Securing high specific capacity in two-dimensional (2D) carbon allotrope materials in lithium-ion batteries (LIBs) is crucial for their use as well-balanced anode materials. Motivated by this, we utilize first-principles calculations to sys...
Towards the rational design of RsmE small-RNA binders: insights from molecular dynamics simulations [0.03%]
基于分子动力学模拟的RsmE小RNA结合配体理性设计：新见解
Agustín Ormazábal,Juliana Palma,Gustavo Pierdominici-Sottile
Agustín Ormazábal
RsmZ is a small RNA (sRNA) that regulates gene expression in Pseudomonas through binding to the dimeric protein RsmE. Remarkably, closely related RsmZ fragments with only minor sequence and structural differences display widely different bi...
Research on WO3/BiVO4@FTO composite as an efficient catalyst for organic pollutant degradation, including its structure and photoelectrocatalytic performance [0.03%]
WO3/BiVO4@FTO复合材料高效催化有机污染物降解研究及其结构和光介导电催化性能分析
Yinan Li,Lin Liu,Xiaoli Han et al.
Yinan Li et al.
This study aims to develop a highly efficient photoelectrocatalytic material for the degradation of the organic pollutant rhodamine B (RhB). We successfully fabricated a WO3/BiVO4@FTO composite material using a simple electrodeposition tech...
Tirthick Majumder,R Allen LaCour,Archishman Sarkar et al.
Tirthick Majumder et al.
The reactivity of hydrogen bond networks (HBNs) is critical to many chemical and biological scenarios. When the HBNs are under constraint, hydrogen bond strength and acidity are affected significantly. HBNs exhibit cooperativity, where conn...
Investigation of zirconium interactions with a DOTA based theranostic hybrid nanoparticle using X-ray absorption spectroscopy [0.03%]
采用X射线吸收光谱研究DOTA衍生的诊疗一体化杂化纳米颗粒与锆之间的相互作用
Ilyes Mahti,Laurence Berthon,Charles Truillet et al.
Ilyes Mahti et al.
Chelator-based nanoparticles have gained significant attention for theranostic applications due to their tunable properties and biocompatibility. Among them, AGuIX nanoparticles (NPs) are promising ultrasmall nanoparticles composed of a pol...
Thermodynamic properties of transition-metal-doped cerium oxide with fluorite crystal structures [0.03%]
具有萤石型结构的稀土氧化物中过渡金属掺杂的热力学性质研究
Takaki Nishimura,Tatsuya Kodama,Kouji Chiba et al.
Takaki Nishimura et al.
To identify factors that enhance thermochemical redox reaction efficiency, we have investigated the thermochemical properties of transition-metal-doped cerium oxide. This study examines thermodynamic parameters using vibrational entropy rat...
High-throughput screening of two-dimensional multifunctional Janus M2X2via machine learning force fields [0.03%]
基于机器学习势函数的二维多功能Janus M2X2材料高通量筛选
Haidi Wang,Haonan Song,Weiduo Zhu et al.
Haidi Wang et al.
Two-dimensional (2D) Janus materials possess unique physical properties due to their broken mirror symmetry, yet their large compositional space makes systematic discovery challenging. Here, we perform a high-throughput, data-driven screeni...